(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride

C16H32ClN3O4S — CID 119343297

IUPAC(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl
InChIInChI=1S/C16H31N3O4S.ClH/c1-14(2)23-12-13-24(21,22)19-10-8-18(9-11-19)15(20)16(17)6-4-3-5-7-16;/h14H,3-13,17H2,1-2H3;1H
InChIKeyVICWODRCRKTWNJ-UHFFFAOYSA-N
MW397.97 g/mol
LogP0.97
Rot. Bonds6

About (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride

(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119343297) has the molecular formula C16H32ClN3O4S and a molecular weight of 397.97 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119343297
Molecular FormulaC16H32ClN3O4S
Molecular Weight397.97 g/mol
Exact Mass397.18
IUPAC Name(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl
InChIInChI=1S/C16H31N3O4S.ClH/c1-14(2)23-12-13-24(21,22)19-10-8-18(9-11-19)15(20)16(17)6-4-3-5-7-16;/h14H,3-13,17H2,1-2H3;1H
InChIKeyVICWODRCRKTWNJ-UHFFFAOYSA-N
XLogP0.97
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343269
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120594194
(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119818068
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119269732
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119343283
[4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidin-4-yl]methanamine
CID 107160245
4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
CID 107161256
1-(1-aminocyclohexanecarbonyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 119287849
2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 79594381
N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
CID 107162672

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride (CID 119343297) is (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride is CC(C)OCCS(=O)(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl.
What is the InChIKey of (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is VICWODRCRKTWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4S.ClH/c1-14(2)23-12-13-24(21,22)19-10-8-18(9-11-19)15(20)16(17)6-4-3-5-7-16;/h14H,3-13,17H2,1-2H3;1H.
What are the key properties of (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 397.97 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119343297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).